# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_p18_OT21_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1881626'
loop_
_audit_author_name
_audit_author_address
'Philipp Wittwer'
;Humboldt Universit?t zu Berlin
Germany
;
_audit_update_record             
;
2018-11-27 deposited with the CCDC.	2019-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H42 F8 N2 Ni P2, 2(C4 H8 O)'
_chemical_formula_sum            'C38 H58 F8 N2 Ni O2 P2'
_chemical_formula_weight         847.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.4221(6)
_cell_length_b                   12.1060(7)
_cell_length_c                   27.1705(15)
_cell_angle_alpha                90
_cell_angle_beta                 102.315(2)
_cell_angle_gamma                90
_cell_volume                     3991.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.10

_exptl_crystal_description       fragment
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_F_000             1784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.591
_exptl_crystal_size_mid          0.331
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.639
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6571
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72697
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_av_R_equivalents  0.1020
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.277
_diffrn_reflns_theta_max         25.145
_diffrn_reflns_theta_full        25.145
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             7092
_reflns_number_gt                5280
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0578P)²+12.7866P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7092
_refine_ls_number_parameters     490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1506
_refine_ls_wR_factor_gt          0.1371
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
NI1 Ni 0.51073(4) 0.25260(4) 0.63780(2) 0.01172(14) Uani 1 1 d . . . . .
P1 P 0.35638(8) 0.24471(9) 0.57656(4) 0.0134(2) Uani 1 1 d . . . . .
P2 P 0.48868(8) 0.25156(9) 0.71808(4) 0.0137(2) Uani 1 1 d . . . . .
F1 F 0.54337(19) 0.46487(19) 0.62828(10) 0.0230(6) Uani 1 1 d . . . . .
F2 F 0.63245(19) 0.66119(19) 0.61906(9) 0.0223(5) Uani 1 1 d . . . . .
F3 F 0.83810(19) 0.67753(19) 0.59966(9) 0.0217(5) Uani 1 1 d . . . . .
F4 F 0.95337(18) 0.49276(19) 0.58994(9) 0.0224(6) Uani 1 1 d . . . . .
F5 F 0.58566(19) 0.04914(19) 0.63235(10) 0.0252(6) Uani 1 1 d . . . . .
F6 F 0.7069(2) -0.12525(19) 0.61850(10) 0.0261(6) Uani 1 1 d . . . . .
F7 F 0.9086(2) -0.0991(2) 0.59641(9) 0.0235(6) Uani 1 1 d . . . . .
F8 F 0.98994(19) 0.1060(2) 0.58931(10) 0.0258(6) Uani 1 1 d . . . . .
O1 O 0.7674(3) 0.3522(3) 0.39946(14) 0.0467(10) Uani 1 1 d . . . . .
O2 O 1.1421(2) 0.3269(3) 0.74600(12) 0.0284(7) Uani 1 1 d . . . . .
N1 N 0.6544(3) 0.2659(3) 0.62241(12) 0.0119(7) Uani 1 1 d . . . . .
N2 N 0.8751(3) 0.2894(3) 0.60083(13) 0.0159(7) Uani 1 1 d . . . . .
C1 C 0.7028(3) 0.3686(3) 0.61626(14) 0.0121(8) Uani 1 1 d . . . . .
C2 C 0.6466(3) 0.4668(3) 0.62007(15) 0.0143(8) Uani 1 1 d . . . . .
C3 C 0.6902(3) 0.5690(3) 0.61508(15) 0.0156(8) Uani 1 1 d . . . . .
C4 C 0.7956(3) 0.5772(3) 0.60506(15) 0.0162(9) Uani 1 1 d . . . . .
C5 C 0.8533(3) 0.4833(3) 0.60022(15) 0.0150(9) Uani 1 1 d . . . . .
C6 C 0.8108(3) 0.3772(3) 0.60611(14) 0.0141(8) Uani 1 1 d . . . . .
C7 C 0.7210(3) 0.1762(3) 0.61653(14) 0.0139(8) Uani 1 1 d . . . . .
C8 C 0.6848(3) 0.0676(3) 0.62101(15) 0.0156(9) Uani 1 1 d . . . . .
C9 C 0.7457(3) -0.0232(3) 0.61454(15) 0.0190(9) Uani 1 1 d . . . . .
C10 C 0.8491(3) -0.0095(3) 0.60315(15) 0.0171(9) Uani 1 1 d . . . . .
C11 C 0.8894(3) 0.0945(3) 0.59965(15) 0.0177(9) Uani 1 1 d . . . . .
C12 C 0.8279(3) 0.1898(3) 0.60574(14) 0.0141(8) Uani 1 1 d . . . . .
C13 C 0.4298(3) 0.1210(4) 0.73821(16) 0.0182(9) Uani 1 1 d . . . . .
H13 H 0.467192 0.059026 0.724137 0.022 Uiso 1 1 calc R U . . .
C14 C 0.4460(4) 0.0988(4) 0.79467(17) 0.0340(12) Uani 1 1 d . . . . .
H14A H 0.420056 0.024234 0.800005 0.051 Uiso 1 1 calc R U . . .
H14B H 0.404045 0.152989 0.809713 0.051 Uiso 1 1 calc R U . . .
H14C H 0.524443 0.105002 0.810501 0.051 Uiso 1 1 calc R U . . .
C15 C 0.3072(3) 0.1111(4) 0.71415(17) 0.0237(10) Uani 1 1 d . . . . .
H15A H 0.295667 0.126560 0.677996 0.036 Uiso 1 1 calc R U . . .
H15B H 0.265527 0.164374 0.729867 0.036 Uiso 1 1 calc R U . . .
H15C H 0.281863 0.036133 0.719169 0.036 Uiso 1 1 calc R U . . .
C16 C 0.4070(3) 0.3643(3) 0.74006(15) 0.0177(9) Uani 1 1 d . . . . .
H16 H 0.328975 0.337807 0.733308 0.021 Uiso 1 1 calc R U . . .
C17 C 0.4383(4) 0.3902(4) 0.79670(16) 0.0259(10) Uani 1 1 d . . . . .
H17A H 0.512088 0.423087 0.804824 0.039 Uiso 1 1 calc R U . . .
H17B H 0.438040 0.321756 0.815955 0.039 Uiso 1 1 calc R U . . .
H17C H 0.384899 0.442146 0.805441 0.039 Uiso 1 1 calc R U . . .
C18 C 0.4063(4) 0.4711(4) 0.70953(17) 0.0229(10) Uani 1 1 d . . . . .
H18A H 0.389276 0.453646 0.673483 0.034 Uiso 1 1 calc R U . . .
H18B H 0.478889 0.506334 0.718496 0.034 Uiso 1 1 calc R U . . .
H18C H 0.350310 0.521544 0.717128 0.034 Uiso 1 1 calc R U . . .
C19 C 0.6263(3) 0.2584(4) 0.76173(15) 0.0191(9) Uani 1 1 d . . . . .
H19 H 0.614890 0.258461 0.797057 0.023 Uiso 1 1 calc R U . . .
C20 C 0.6946(3) 0.1564(4) 0.75497(17) 0.0235(10) Uani 1 1 d . . . . .
H20A H 0.706714 0.154748 0.720502 0.035 Uiso 1 1 calc R U . . .
H20B H 0.654905 0.089621 0.761185 0.035 Uiso 1 1 calc R U . . .
H20C H 0.765735 0.159558 0.778884 0.035 Uiso 1 1 calc R U . . .
C21 C 0.6864(3) 0.3647(4) 0.75362(17) 0.0226(10) Uani 1 1 d . . . . .
H21A H 0.699104 0.365888 0.719240 0.034 Uiso 1 1 calc R U . . .
H21B H 0.757270 0.367839 0.777765 0.034 Uiso 1 1 calc R U . . .
H21C H 0.641409 0.428467 0.758644 0.034 Uiso 1 1 calc R U . . .
C22 C 0.2650(3) 0.1217(4) 0.57280(16) 0.0196(9) Uani 1 1 d . . . . .
H22 H 0.215804 0.135582 0.596892 0.024 Uiso 1 1 calc R U . . .
C23 C 0.1891(4) 0.1003(4) 0.52166(17) 0.0272(11) Uani 1 1 d . . . . .
H23A H 0.145201 0.166576 0.510706 0.041 Uiso 1 1 calc R U . . .
H23B H 0.139933 0.038429 0.524460 0.041 Uiso 1 1 calc R U . . .
H23C H 0.233523 0.082207 0.496965 0.041 Uiso 1 1 calc R U . . .
C24 C 0.3296(4) 0.0158(4) 0.59093(18) 0.0264(10) Uani 1 1 d . . . . .
H24A H 0.277869 -0.044515 0.592640 0.040 Uiso 1 1 calc R U . . .
H24B H 0.376109 0.028225 0.624428 0.040 Uiso 1 1 calc R U . . .
H24C H 0.376046 -0.003952 0.567294 0.040 Uiso 1 1 calc R U . . .
C25 C 0.2624(3) 0.3660(3) 0.57680(15) 0.0175(9) Uani 1 1 d . . . . .
H25 H 0.311225 0.431240 0.587307 0.021 Uiso 1 1 calc R U . . .
C26 C 0.1944(3) 0.3523(4) 0.61660(16) 0.0212(9) Uani 1 1 d . . . . .
H26A H 0.166384 0.424438 0.624366 0.032 Uiso 1 1 calc R U . . .
H26B H 0.240535 0.320881 0.647192 0.032 Uiso 1 1 calc R U . . .
H26C H 0.132351 0.302614 0.603965 0.032 Uiso 1 1 calc R U . . .
C27 C 0.1868(4) 0.3971(4) 0.52638(16) 0.0268(11) Uani 1 1 d . . . . .
H27A H 0.231261 0.409482 0.501125 0.040 Uiso 1 1 calc R U . . .
H27B H 0.146346 0.464817 0.530564 0.040 Uiso 1 1 calc R U . . .
H27C H 0.134358 0.337068 0.515228 0.040 Uiso 1 1 calc R U . . .
C28 C 0.3930(3) 0.2542(4) 0.51387(15) 0.0182(8) Uani 1 1 d . . . . .
H28 H 0.323293 0.255662 0.487469 0.022 Uiso 1 1 calc R U . . .
C29 C 0.4562(4) 0.3614(4) 0.51012(16) 0.0242(10) Uani 1 1 d . . . . .
H29A H 0.469156 0.369057 0.475942 0.036 Uiso 1 1 calc R U . . .
H29B H 0.527014 0.359355 0.534334 0.036 Uiso 1 1 calc R U . . .
H29C H 0.412870 0.424370 0.517673 0.036 Uiso 1 1 calc R U . . .
C30 C 0.4619(4) 0.1551(4) 0.50351(17) 0.0258(10) Uani 1 1 d . . . . .
H30A H 0.418902 0.087118 0.503160 0.039 Uiso 1 1 calc R U . . .
H30B H 0.529070 0.150167 0.529981 0.039 Uiso 1 1 calc R U . . .
H30C H 0.481883 0.164612 0.470758 0.039 Uiso 1 1 calc R U . . .
C31 C 0.6836(4) 0.3121(5) 0.42301(19) 0.0362(12) Uani 1 1 d . . . . .
H31A H 0.648210 0.245785 0.405278 0.043 Uiso 1 1 calc R U . . .
H31B H 0.626504 0.369313 0.422721 0.043 Uiso 1 1 calc R U . . .
C32 C 0.7402(4) 0.2837(5) 0.47669(19) 0.0420(14) Uani 1 1 d . . . . .
H32A H 0.708354 0.215898 0.488169 0.050 Uiso 1 1 calc R U . . .
H32B H 0.733053 0.344980 0.499911 0.050 Uiso 1 1 calc R U . . .
C33 C 0.8609(4) 0.2657(5) 0.4742(2) 0.0394(13) Uani 1 1 d . . . . .
H33A H 0.909632 0.318734 0.496115 0.047 Uiso 1 1 calc R U . . .
H33B H 0.884924 0.189559 0.484379 0.047 Uiso 1 1 calc R U . . .
C34 C 0.8616(5) 0.2855(5) 0.4195(2) 0.0450(14) Uani 1 1 d . . . . .
H34A H 0.930025 0.324070 0.416223 0.054 Uiso 1 1 calc R U . . .
H34B H 0.857423 0.214445 0.401097 0.054 Uiso 1 1 calc R U . . .
C35 C 1.0515(4) 0.2776(5) 0.71148(18) 0.0348(12) Uani 1 1 d . . . . .
H35A H 1.065592 0.198282 0.706566 0.042 Uiso 1 1 calc R U . . .
H35B H 1.038459 0.315261 0.678400 0.042 Uiso 1 1 calc R U . . .
C36 C 0.9548(4) 0.2922(6) 0.7359(2) 0.0485(15) Uani 1 1 d . . . . .
H36A H 0.900844 0.231741 0.726250 0.058 Uiso 1 1 calc R U . . .
H36B H 0.917627 0.363685 0.726099 0.058 Uiso 1 1 calc R U . . .
C37 C 1.0043(4) 0.2894(5) 0.79189(19) 0.0371(12) Uani 1 1 d . . . . .
H37A H 0.986201 0.219250 0.807006 0.045 Uiso 1 1 calc R U . . .
H37B H 0.976940 0.351818 0.809346 0.045 Uiso 1 1 calc R U . . .
C38 C 1.1277(4) 0.2991(4) 0.79528(17) 0.0276(10) Uani 1 1 d . . . . .
H38A H 1.159505 0.357366 0.819674 0.033 Uiso 1 1 calc R U . . .
H38B H 1.164805 0.228285 0.806442 0.033 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
NI1 N1 1.925(3) . ?
NI1 P2 2.2554(11) . ?
NI1 P1 2.2569(11) . ?
P1 C28 1.858(4) . ?
P1 C22 1.862(4) . ?
P1 C25 1.877(4) . ?
P2 C19 1.864(4) . ?
P2 C13 1.872(4) . ?
P2 C16 1.873(4) . ?
F1 C2 1.348(4) . ?
F2 C3 1.343(4) . ?
F3 C4 1.344(5) . ?
F4 C5 1.336(5) . ?
F5 C8 1.350(5) . ?
F6 C9 1.339(5) . ?
F7 C10 1.347(5) . ?
F8 C11 1.345(5) . ?
O1 C31 1.418(6) . ?
O1 C34 1.431(7) . ?
O2 C38 1.428(5) . ?
O2 C35 1.433(6) . ?
N1 C7 1.395(5) . ?
N1 C1 1.406(5) . ?
N2 C6 1.356(5) . ?
N2 C12 1.359(5) . ?
C1 C2 1.394(6) . ?
C1 C6 1.430(5) . ?
C2 C3 1.369(6) . ?
C3 C4 1.397(6) . ?
C4 C5 1.366(6) . ?
C5 C6 1.411(6) . ?
C7 C8 1.403(6) . ?
C7 C12 1.429(6) . ?
C8 C9 1.367(6) . ?
C9 C10 1.395(6) . ?
C10 C11 1.366(6) . ?
C11 C12 1.414(6) . ?
C13 C14 1.528(6) . ?
C13 C15 1.528(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.535(6) . ?
C16 C17 1.537(6) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.527(6) . ?
C19 C20 1.530(6) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.525(6) . ?
C22 C24 1.538(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.516(6) . ?
C25 C27 1.534(5) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.532(6) . ?
C28 C30 1.534(6) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.517(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.531(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.508(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.501(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.515(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.521(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 NI1 P2 121.34(10) . . ?
N1 NI1 P1 121.64(10) . . ?
P2 NI1 P1 116.97(4) . . ?
C28 P1 C22 105.35(19) . . ?
C28 P1 C25 103.26(19) . . ?
C22 P1 C25 104.66(18) . . ?
C28 P1 NI1 109.73(13) . . ?
C22 P1 NI1 119.12(14) . . ?
C25 P1 NI1 113.31(13) . . ?
C19 P2 C13 102.36(19) . . ?
C19 P2 C16 104.52(19) . . ?
C13 P2 C16 104.49(19) . . ?
C19 P2 NI1 109.33(13) . . ?
C13 P2 NI1 115.02(14) . . ?
C16 P2 NI1 119.35(13) . . ?
C31 O1 C34 104.8(4) . . ?
C38 O2 C35 106.1(3) . . ?
C7 N1 C1 113.3(3) . . ?
C7 N1 NI1 124.1(3) . . ?
C1 N1 NI1 122.7(2) . . ?
C6 N2 C12 114.1(3) . . ?
C2 C1 N1 120.8(3) . . ?
C2 C1 C6 117.2(3) . . ?
N1 C1 C6 122.0(3) . . ?
F1 C2 C3 116.2(3) . . ?
F1 C2 C1 120.5(3) . . ?
C3 C2 C1 123.3(4) . . ?
F2 C3 C2 121.0(3) . . ?
F2 C3 C4 119.7(4) . . ?
C2 C3 C4 119.4(4) . . ?
F3 C4 C5 121.0(4) . . ?
F3 C4 C3 119.5(4) . . ?
C5 C4 C3 119.5(4) . . ?
F4 C5 C4 118.7(4) . . ?
F4 C5 C6 119.3(3) . . ?
C4 C5 C6 122.0(4) . . ?
N2 C6 C5 117.3(3) . . ?
N2 C6 C1 124.1(4) . . ?
C5 C6 C1 118.6(4) . . ?
N1 C7 C8 120.7(3) . . ?
N1 C7 C12 122.3(3) . . ?
C8 C7 C12 117.1(4) . . ?
F5 C8 C9 116.9(4) . . ?
F5 C8 C7 120.0(3) . . ?
C9 C8 C7 123.1(4) . . ?
F6 C9 C8 120.9(4) . . ?
F6 C9 C10 119.4(4) . . ?
C8 C9 C10 119.7(4) . . ?
F7 C10 C11 120.9(4) . . ?
F7 C10 C9 119.6(4) . . ?
C11 C10 C9 119.6(4) . . ?
F8 C11 C10 118.8(4) . . ?
F8 C11 C12 119.3(4) . . ?
C10 C11 C12 122.0(4) . . ?
N2 C12 C11 117.2(3) . . ?
N2 C12 C7 124.2(4) . . ?
C11 C12 C7 118.6(4) . . ?
C14 C13 C15 108.8(4) . . ?
C14 C13 P2 117.8(3) . . ?
C15 C13 P2 110.9(3) . . ?
C14 C13 H13 106.2 . . ?
C15 C13 H13 106.2 . . ?
P2 C13 H13 106.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C17 109.9(4) . . ?
C18 C16 P2 112.5(3) . . ?
C17 C16 P2 115.4(3) . . ?
C18 C16 H16 106.1 . . ?
C17 C16 H16 106.1 . . ?
P2 C16 H16 106.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C20 111.2(3) . . ?
C21 C19 P2 110.8(3) . . ?
C20 C19 P2 110.1(3) . . ?
C21 C19 H19 108.2 . . ?
C20 C19 H19 108.2 . . ?
P2 C19 H19 108.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 109.2(4) . . ?
C23 C22 P1 115.9(3) . . ?
C24 C22 P1 112.2(3) . . ?
C23 C22 H22 106.3 . . ?
C24 C22 H22 106.3 . . ?
P1 C22 H22 106.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C27 109.6(3) . . ?
C26 C25 P1 111.0(3) . . ?
C27 C25 P1 116.9(3) . . ?
C26 C25 H25 106.2 . . ?
C27 C25 H25 106.2 . . ?
P1 C25 H25 106.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C30 109.7(3) . . ?
C29 C28 P1 110.0(3) . . ?
C30 C28 P1 112.1(3) . . ?
C29 C28 H28 108.3 . . ?
C30 C28 H28 108.3 . . ?
P1 C28 H28 108.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C31 C32 106.1(4) . . ?
O1 C31 H31A 110.5 . . ?
C32 C31 H31A 110.5 . . ?
O1 C31 H31B 110.5 . . ?
C32 C31 H31B 110.5 . . ?
H31A C31 H31B 108.7 . . ?
C31 C32 C33 104.3(4) . . ?
C31 C32 H32A 110.9 . . ?
C33 C32 H32A 110.9 . . ?
C31 C32 H32B 110.9 . . ?
C33 C32 H32B 110.9 . . ?
H32A C32 H32B 108.9 . . ?
C34 C33 C32 103.5(4) . . ?
C34 C33 H33A 111.1 . . ?
C32 C33 H33A 111.1 . . ?
C34 C33 H33B 111.1 . . ?
C32 C33 H33B 111.1 . . ?
H33A C33 H33B 109.0 . . ?
O1 C34 C33 106.7(4) . . ?
O1 C34 H34A 110.4 . . ?
C33 C34 H34A 110.4 . . ?
O1 C34 H34B 110.4 . . ?
C33 C34 H34B 110.4 . . ?
H34A C34 H34B 108.6 . . ?
O2 C35 C36 104.6(4) . . ?
O2 C35 H35A 110.8 . . ?
C36 C35 H35A 110.8 . . ?
O2 C35 H35B 110.8 . . ?
C36 C35 H35B 110.8 . . ?
H35A C35 H35B 108.9 . . ?
C35 C36 C37 104.5(4) . . ?
C35 C36 H36A 110.9 . . ?
C37 C36 H36A 110.9 . . ?
C35 C36 H36B 110.9 . . ?
C37 C36 H36B 110.9 . . ?
H36A C36 H36B 108.9 . . ?
C36 C37 C38 104.3(4) . . ?
C36 C37 H37A 110.9 . . ?
C38 C37 H37A 110.9 . . ?
C36 C37 H37B 110.9 . . ?
C38 C37 H37B 110.9 . . ?
H37A C37 H37B 108.9 . . ?
O2 C38 C37 106.7(4) . . ?
O2 C38 H38A 110.4 . . ?
C37 C38 H38A 110.4 . . ?
O2 C38 H38B 110.4 . . ?
C37 C38 H38B 110.4 . . ?
H38A C38 H38B 108.6 . . ?

_refine_diff_density_max         1.712
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.096

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_p18_OT44_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1881627'
loop_
_audit_author_name
_audit_author_address
'Philipp Wittwer'
;Humboldt Universit?t zu Berlin
Germany
;
_audit_update_record             
;
2018-11-27 deposited with the CCDC.	2019-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H66 F8 N2 Ni P2, C4 H8 O'
_chemical_formula_sum            'C52 H74 F8 N2 Ni O P2'
_chemical_formula_weight         1015.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9941(6)
_cell_length_b                   13.6197(7)
_cell_length_c                   17.6604(10)
_cell_angle_alpha                72.302(2)
_cell_angle_beta                 72.776(2)
_cell_angle_gamma                66.228(2)
_cell_volume                     2464.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9877
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      28.24

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_F_000             1076
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.405
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.155
_exptl_absorpt_coefficient_mu    0.529
_shelx_estimated_absorpt_T_min   0.814
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6753
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68029
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.279
_diffrn_reflns_theta_max         28.364
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12275
_reflns_number_gt                9923
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0736P)²+4.2569P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12275
_refine_ls_number_parameters     641
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1571
_refine_ls_wR_factor_gt          0.1452
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.69673(3) 0.41496(2) 0.76135(2) 0.01933(9) Uani 1 1 d . . . . .
P1 P 0.74626(6) 0.27988(5) 0.86809(4) 0.01910(13) Uani 1 1 d . . . . .
P2 P 0.63099(6) 0.57254(5) 0.67221(4) 0.02151(14) Uani 1 1 d . . . . .
F1 F 0.62883(15) 0.50345(12) 0.83565(9) 0.0276(3) Uani 1 1 d . . . . .
F2 F 0.57888(13) 0.29839(12) 0.69729(10) 0.0264(3) Uani 1 1 d . . . . .
F3 F 0.96460(15) 0.33602(15) 0.66625(12) 0.0376(4) Uani 1 1 d . . . . .
F4 F 1.06281(19) 0.23328(19) 0.54240(15) 0.0574(6) Uani 1 1 d . . . . .
F5 F 0.6519(3) -0.0312(2) 0.42069(19) 0.0820(9) Uani 1 1 d . . . . .
F6 F 0.8748(4) -0.0361(3) 0.32912(15) 0.0881(10) Uani 1 1 d . . . . .
F7 F 0.5524(2) 0.0762(2) 0.5433(2) 0.0801(9) Uani 1 1 d . . . . .
F8 F 1.0167(4) 0.0470(3) 0.36764(18) 0.1155(15) Uani 1 1 d . . . . .
N1 N 0.9259(3) 0.1525(3) 0.49364(19) 0.0510(8) Uani 1 1 d . . . . .
N2 N 0.6795(2) 0.17477(19) 0.58255(15) 0.0312(5) Uani 1 1 d . . . . .
C1 C 0.7655(2) 0.3247(2) 0.68548(16) 0.0233(5) Uani 1 1 d . . . . .
C2 C 0.8916(3) 0.3001(2) 0.64383(19) 0.0321(6) Uani 1 1 d . . . . .
C3 C 0.9440(3) 0.2470(3) 0.5809(2) 0.0388(7) Uani 1 1 d . . . . .
C4 C 0.8749(3) 0.2041(3) 0.55568(18) 0.0355(7) Uani 1 1 d . . . . .
C5 C 0.7484(3) 0.2188(2) 0.59925(16) 0.0274(5) Uani 1 1 d . . . . .
C6 C 0.7007(2) 0.2806(2) 0.66131(17) 0.0250(5) Uani 1 1 d . . . . .
C7 C 0.7323(3) 0.1210(2) 0.52114(18) 0.0341(6) Uani 1 1 d . . . . .
C8 C 0.8542(4) 0.1116(3) 0.4755(2) 0.0435(8) Uani 1 1 d . . . . .
C9 C 0.9034(5) 0.0551(4) 0.4103(2) 0.0633(13) Uani 1 1 d . . . . .
C10 C 0.8326(5) 0.0135(4) 0.3915(2) 0.0610(12) Uani 1 1 d . . . . .
C11 C 0.7152(4) 0.0174(3) 0.4385(2) 0.0482(9) Uani 1 1 d . . . . .
C12 C 0.6655(3) 0.0714(3) 0.4994(2) 0.0464(9) Uani 1 1 d . . . . .
C13 C 0.8542(2) 0.2976(2) 0.91524(17) 0.0253(5) Uani 1 1 d . . . . .
H13 H 0.880191 0.229865 0.957880 0.030 Uiso 1 1 calc R U . . .
C14 C 0.9716(3) 0.3035(3) 0.8517(2) 0.0344(6) Uani 1 1 d . . . . .
H14A H 0.949332 0.369119 0.807810 0.041 Uiso 1 1 calc R U . . .
H14B H 1.008462 0.237806 0.827527 0.041 Uiso 1 1 calc R U . . .
C15 C 1.0675(3) 0.3095(3) 0.8902(3) 0.0468(9) Uani 1 1 d . . . . .
H15A H 1.096985 0.240121 0.929619 0.056 Uiso 1 1 calc R U . . .
H15B H 1.140000 0.318352 0.847464 0.056 Uiso 1 1 calc R U . . .
C16 C 1.0117(3) 0.4051(3) 0.9331(3) 0.0513(10) Uani 1 1 d . . . . .
H16A H 1.073616 0.404326 0.960067 0.062 Uiso 1 1 calc R U . . .
H16B H 0.990695 0.475054 0.892640 0.062 Uiso 1 1 calc R U . . .
C17 C 0.8957(3) 0.3985(3) 0.9955(2) 0.0395(8) Uani 1 1 d . . . . .
H17A H 0.859934 0.462763 1.021183 0.047 Uiso 1 1 calc R U . . .
H17B H 0.917997 0.331474 1.038376 0.047 Uiso 1 1 calc R U . . .
C18 C 0.7986(2) 0.3957(2) 0.95695(19) 0.0290(6) Uani 1 1 d . . . . .
H18A H 0.771787 0.464773 0.916633 0.035 Uiso 1 1 calc R U . . .
H18B H 0.724822 0.389231 0.999241 0.035 Uiso 1 1 calc R U . . .
C19 C 0.8228(2) 0.1354(2) 0.85435(16) 0.0225(5) Uani 1 1 d . . . . .
H19 H 0.881310 0.138541 0.800621 0.027 Uiso 1 1 calc R U . . .
C20 C 0.7296(2) 0.0892(2) 0.84688(17) 0.0244(5) Uani 1 1 d . . . . .
H20A H 0.670970 0.081472 0.899394 0.029 Uiso 1 1 calc R U . . .
H20B H 0.680975 0.141435 0.805583 0.029 Uiso 1 1 calc R U . . .
C21 C 0.7955(3) -0.0223(2) 0.82288(19) 0.0303(6) Uani 1 1 d . . . . .
H21A H 0.732867 -0.051267 0.821187 0.036 Uiso 1 1 calc R U . . .
H21B H 0.848027 -0.013442 0.767964 0.036 Uiso 1 1 calc R U . . .
C22 C 0.8764(3) -0.1039(2) 0.8830(2) 0.0335(6) Uani 1 1 d . . . . .
H22A H 0.822843 -0.119474 0.936586 0.040 Uiso 1 1 calc R U . . .
H22B H 0.922543 -0.173723 0.864174 0.040 Uiso 1 1 calc R U . . .
C23 C 0.9679(3) -0.0586(2) 0.89147(19) 0.0303(6) Uani 1 1 d . . . . .
H23A H 1.026932 -0.050598 0.839177 0.036 Uiso 1 1 calc R U . . .
H23B H 1.016173 -0.111360 0.932785 0.036 Uiso 1 1 calc R U . . .
C24 C 0.9024(2) 0.0531(2) 0.91616(17) 0.0262(5) Uani 1 1 d . . . . .
H24A H 0.965242 0.081284 0.918635 0.031 Uiso 1 1 calc R U . . .
H24B H 0.848872 0.044379 0.970704 0.031 Uiso 1 1 calc R U . . .
C25 C 0.5995(2) 0.2972(2) 0.94364(15) 0.0214(5) Uani 1 1 d . . . . .
H25 H 0.575799 0.371180 0.955430 0.026 Uiso 1 1 calc R U . . .
C26 C 0.4930(2) 0.3058(2) 0.90754(17) 0.0256(5) Uani 1 1 d . . . . .
H26A H 0.488931 0.361503 0.856125 0.031 Uiso 1 1 calc R U . . .
H26B H 0.509219 0.234343 0.895417 0.031 Uiso 1 1 calc R U . . .
C27 C 0.3695(3) 0.3378(3) 0.9669(2) 0.0360(7) Uani 1 1 d . . . . .
H27A H 0.349426 0.412526 0.974632 0.043 Uiso 1 1 calc R U . . .
H27B H 0.302712 0.339036 0.944074 0.043 Uiso 1 1 calc R U . . .
C28 C 0.3745(3) 0.2577(3) 1.0481(2) 0.0446(8) Uani 1 1 d . . . . .
H28A H 0.387983 0.184075 1.041140 0.053 Uiso 1 1 calc R U . . .
H28B H 0.294198 0.281666 1.086035 0.053 Uiso 1 1 calc R U . . .
C29 C 0.4790(3) 0.2511(3) 1.08383(19) 0.0374(7) Uani 1 1 d . . . . .
H29A H 0.482195 0.196647 1.135894 0.045 Uiso 1 1 calc R U . . .
H29B H 0.461810 0.323344 1.094985 0.045 Uiso 1 1 calc R U . . .
C30 C 0.6046(3) 0.2180(2) 1.02595(16) 0.0272(5) Uani 1 1 d . . . . .
H30A H 0.669900 0.218765 1.049124 0.033 Uiso 1 1 calc R U . . .
H30B H 0.626130 0.142570 1.019160 0.033 Uiso 1 1 calc R U . . .
C31 C 0.4594(2) 0.6386(2) 0.69222(17) 0.0280(5) Uani 1 1 d . . . . .
H31 H 0.439072 0.707244 0.649418 0.034 Uiso 1 1 calc R U . . .
C32 C 0.4033(3) 0.6723(3) 0.77382(18) 0.0347(6) Uani 1 1 d . . . . .
H32A H 0.440973 0.722547 0.778138 0.042 Uiso 1 1 calc R U . . .
H32B H 0.421747 0.606466 0.818071 0.042 Uiso 1 1 calc R U . . .
C33 C 0.2625(3) 0.7295(3) 0.7828(2) 0.0504(9) Uani 1 1 d . . . . .
H33A H 0.244424 0.798760 0.741433 0.061 Uiso 1 1 calc R U . . .
H33B H 0.226984 0.748109 0.836978 0.061 Uiso 1 1 calc R U . . .
C34 C 0.2013(3) 0.6560(4) 0.7727(3) 0.0647(12) Uani 1 1 d . . . . .
H34A H 0.212783 0.589769 0.817049 0.078 Uiso 1 1 calc R U . . .
H34B H 0.110897 0.696140 0.776396 0.078 Uiso 1 1 calc R U . . .
C35 C 0.2578(3) 0.6216(4) 0.6910(3) 0.0573(11) Uani 1 1 d . . . . .
H35A H 0.239270 0.687206 0.646617 0.069 Uiso 1 1 calc R U . . .
H35B H 0.220144 0.571163 0.686996 0.069 Uiso 1 1 calc R U . . .
C36 C 0.3989(3) 0.5643(3) 0.6820(2) 0.0387(7) Uani 1 1 d . . . . .
H36A H 0.434605 0.545839 0.627798 0.046 Uiso 1 1 calc R U . . .
H36B H 0.417242 0.495113 0.723362 0.046 Uiso 1 1 calc R U . . .
C37 C 0.6701(3) 0.5706(2) 0.56257(17) 0.0296(6) Uani 1 1 d . . . . .
H37 H 0.656237 0.504217 0.559774 0.035 Uiso 1 1 calc R U . . .
C38 C 0.8082(3) 0.5518(3) 0.52570(17) 0.0330(6) Uani 1 1 d . . . . .
H38A H 0.859545 0.489704 0.561510 0.040 Uiso 1 1 calc R U . . .
H38B H 0.826369 0.618121 0.521808 0.040 Uiso 1 1 calc R U . . .
C39 C 0.8424(3) 0.5267(3) 0.4409(2) 0.0442(8) Uani 1 1 d . . . . .
H39A H 0.931581 0.515335 0.418183 0.053 Uiso 1 1 calc R U . . .
H39B H 0.828281 0.458243 0.445126 0.053 Uiso 1 1 calc R U . . .
C40 C 0.7648(3) 0.6200(3) 0.3850(2) 0.0473(8) Uani 1 1 d . . . . .
H40A H 0.784603 0.600551 0.331738 0.057 Uiso 1 1 calc R U . . .
H40B H 0.785372 0.686545 0.376377 0.057 Uiso 1 1 calc R U . . .
C41 C 0.6267(3) 0.6439(3) 0.4207(2) 0.0463(8) Uani 1 1 d . . . . .
H41A H 0.604257 0.580571 0.422804 0.056 Uiso 1 1 calc R U . . .
H41B H 0.578052 0.708726 0.385007 0.056 Uiso 1 1 calc R U . . .
C42 C 0.5927(3) 0.6660(3) 0.50633(19) 0.0388(7) Uani 1 1 d . . . . .
H42A H 0.606912 0.733908 0.503494 0.047 Uiso 1 1 calc R U . . .
H42B H 0.503359 0.677471 0.528648 0.047 Uiso 1 1 calc R U . . .
C43 C 0.6903(3) 0.6662(3) 0.69182(18) 0.0347(7) Uani 1 1 d . . . . .
H43A H 0.645958 0.675730 0.748188 0.042 Uiso 0.554(13) 1 calc R U P A 1
H43B H 0.655483 0.669805 0.750229 0.042 Uiso 0.446(13) 1 calc R U P A 2
C44 C 0.6789(9) 0.7755(6) 0.6466(4) 0.0290(15) Uani 0.554(13) 1 d D . P A 1
H44A H 0.590516 0.817318 0.643543 0.035 Uiso 0.554(13) 1 calc R U P A 1
H44B H 0.726649 0.772102 0.590537 0.035 Uiso 0.554(13) 1 calc R U P A 1
C45 C 0.7249(10) 0.8367(6) 0.6828(4) 0.0320(17) Uani 0.554(13) 1 d D . P A 1
H45A H 0.715419 0.910847 0.648169 0.038 Uiso 0.554(13) 1 calc R U P A 1
H45B H 0.673128 0.845437 0.737181 0.038 Uiso 0.554(13) 1 calc R U P A 1
C46 C 0.8594(8) 0.7773(8) 0.6900(4) 0.037(2) Uani 0.554(13) 1 d D . P A 1
H46A H 0.883217 0.816852 0.717783 0.045 Uiso 0.554(13) 1 calc R U P A 1
H46B H 0.912298 0.777797 0.635027 0.045 Uiso 0.554(13) 1 calc R U P A 1
C47 C 0.8833(6) 0.6592(7) 0.7369(5) 0.0320(16) Uani 0.554(13) 1 d D . P A 1
H47A H 0.839945 0.658463 0.794160 0.038 Uiso 0.554(13) 1 calc R U P A 1
H47B H 0.973490 0.621589 0.735828 0.038 Uiso 0.554(13) 1 calc R U P A 1
C48 C 0.8371(8) 0.5974(7) 0.6998(6) 0.0307(18) Uani 0.554(13) 1 d D . P A 1
H48A H 0.844835 0.523570 0.734576 0.037 Uiso 0.554(13) 1 calc R U P A 1
H48B H 0.889071 0.588201 0.645531 0.037 Uiso 0.554(13) 1 calc R U P A 1
C44B C 0.6277(11) 0.7945(7) 0.6384(6) 0.031(2) Uani 0.446(13) 1 d D . P A 2
H44C H 0.665057 0.799204 0.579887 0.037 Uiso 0.446(13) 1 calc R U P A 2
H44D H 0.536795 0.814085 0.645490 0.037 Uiso 0.446(13) 1 calc R U P A 2
C45B C 0.6557(14) 0.8715(9) 0.6711(6) 0.046(3) Uani 0.446(13) 1 d D . P A 2
H45C H 0.623969 0.947474 0.639862 0.056 Uiso 0.446(13) 1 calc R U P A 2
H45D H 0.612669 0.870009 0.728519 0.056 Uiso 0.446(13) 1 calc R U P A 2
C46B C 0.7918(13) 0.8385(10) 0.6652(6) 0.048(3) Uani 0.446(13) 1 d D . P A 2
H46C H 0.807519 0.888593 0.688002 0.057 Uiso 0.446(13) 1 calc R U P A 2
H46D H 0.833773 0.845586 0.607366 0.057 Uiso 0.446(13) 1 calc R U P A 2
C47B C 0.8474(10) 0.7197(12) 0.7108(6) 0.048(3) Uani 0.446(13) 1 d D . P A 2
H47C H 0.938637 0.699177 0.702002 0.058 Uiso 0.446(13) 1 calc R U P A 2
H47D H 0.813258 0.714458 0.769626 0.058 Uiso 0.446(13) 1 calc R U P A 2
C48B C 0.8176(10) 0.6395(10) 0.6816(7) 0.031(2) Uani 0.446(13) 1 d D . P A 2
H48C H 0.856268 0.641316 0.623471 0.037 Uiso 0.446(13) 1 calc R U P A 2
H48D H 0.853503 0.564055 0.712365 0.037 Uiso 0.446(13) 1 calc R U P A 2
O1 O 0.7234(3) -0.0500(2) 0.11256(16) 0.0511(6) Uani 1 1 d . . . . .
C49 C 0.7241(4) -0.0338(3) 0.1871(3) 0.0532(9) Uani 1 1 d . . . . .
H49A H 0.691797 0.045651 0.186809 0.064 Uiso 1 1 calc R U . . .
H49B H 0.809943 -0.065184 0.197084 0.064 Uiso 1 1 calc R U . . .
C50 C 0.6463(8) -0.0876(7) 0.2496(3) 0.113(3) Uani 1 1 d . . . . .
H50A H 0.584986 -0.036176 0.284043 0.136 Uiso 1 1 calc R U . . .
H50B H 0.697667 -0.151388 0.284455 0.136 Uiso 1 1 calc R U . . .
C51 C 0.5823(5) -0.1240(5) 0.2110(3) 0.0678(13) Uani 1 1 d . . . . .
H51A H 0.491047 -0.092070 0.228430 0.081 Uiso 1 1 calc R U . . .
H51B H 0.607407 -0.205013 0.224416 0.081 Uiso 1 1 calc R U . . .
C52 C 0.6218(4) -0.0833(3) 0.1229(2) 0.0521(9) Uani 1 1 d . . . . .
H52A H 0.646533 -0.142256 0.093211 0.062 Uiso 1 1 calc R U . . .
H52B H 0.552489 -0.020658 0.101556 0.062 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 F1 1.8370(15) . ?
Ni1 C1 1.875(2) . ?
Ni1 P1 2.2281(7) . ?
Ni1 P2 2.2412(7) . ?
P1 C25 1.844(3) . ?
P1 C13 1.855(2) . ?
P1 C19 1.864(2) . ?
P2 C43 1.843(3) . ?
P2 C31 1.854(3) . ?
P2 C37 1.858(3) . ?
F2 C6 1.362(3) . ?
F3 C2 1.354(3) . ?
F4 C3 1.348(3) . ?
F5 C11 1.337(4) . ?
F6 C10 1.332(4) . ?
F7 C12 1.336(5) . ?
F8 C9 1.323(5) . ?
N1 C4 1.339(4) . ?
N1 C8 1.345(5) . ?
N2 C5 1.334(4) . ?
N2 C7 1.347(4) . ?
C1 C6 1.370(4) . ?
C1 C2 1.422(4) . ?
C2 C3 1.364(4) . ?
C3 C4 1.412(4) . ?
C4 C5 1.446(4) . ?
C5 C6 1.428(4) . ?
C7 C8 1.420(5) . ?
C7 C12 1.423(4) . ?
C8 C9 1.428(5) . ?
C9 C10 1.349(6) . ?
C10 C11 1.396(6) . ?
C11 C12 1.341(5) . ?
C13 C14 1.533(4) . ?
C13 C18 1.537(3) . ?
C13 H13 1.0000 . ?
C14 C15 1.538(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.521(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.513(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.531(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.538(3) . ?
C19 C24 1.540(4) . ?
C19 H19 1.0000 . ?
C20 C21 1.529(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.526(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.519(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.535(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.525(4) . ?
C25 C26 1.538(3) . ?
C25 H25 1.0000 . ?
C26 C27 1.524(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.517(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.522(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.529(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.523(4) . ?
C31 C36 1.537(4) . ?
C31 H31 1.0000 . ?
C32 C33 1.529(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.534(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.528(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.533(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C42 1.525(4) . ?
C37 C38 1.535(4) . ?
C37 H37 1.0000 . ?
C38 C39 1.537(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.511(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.523(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.535(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C48B 1.388(11) . ?
C43 C44 1.432(8) . ?
C43 C48 1.654(9) . ?
C43 C44B 1.694(10) . ?
C43 H43A 1.0000 . ?
C43 H43B 1.0000 . ?
C44 C45 1.520(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.510(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.521(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.539(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C44B C45B 1.522(10) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C45B C46B 1.488(13) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C46B C47B 1.538(13) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C47B C48B 1.533(11) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
O1 C49 1.403(5) . ?
O1 C52 1.409(5) . ?
C49 C50 1.441(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.456(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.484(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Ni1 C1 179.82(9) . . ?
F1 Ni1 P1 84.42(5) . . ?
C1 Ni1 P1 95.65(8) . . ?
F1 Ni1 P2 84.03(5) . . ?
C1 Ni1 P2 95.90(8) . . ?
P1 Ni1 P2 168.45(3) . . ?
C25 P1 C13 105.67(12) . . ?
C25 P1 C19 111.28(12) . . ?
C13 P1 C19 103.53(11) . . ?
C25 P1 Ni1 104.63(8) . . ?
C13 P1 Ni1 111.79(9) . . ?
C19 P1 Ni1 119.32(9) . . ?
C43 P2 C31 105.22(14) . . ?
C43 P2 C37 111.42(13) . . ?
C31 P2 C37 103.16(13) . . ?
C43 P2 Ni1 104.64(11) . . ?
C31 P2 Ni1 112.77(9) . . ?
C37 P2 Ni1 118.99(10) . . ?
C4 N1 C8 116.2(3) . . ?
C5 N2 C7 116.4(3) . . ?
C6 C1 C2 113.1(2) . . ?
C6 C1 Ni1 124.71(19) . . ?
C2 C1 Ni1 122.12(19) . . ?
F3 C2 C3 117.1(2) . . ?
F3 C2 C1 117.4(2) . . ?
C3 C2 C1 125.5(3) . . ?
F4 C3 C2 120.8(3) . . ?
F4 C3 C4 118.8(3) . . ?
C2 C3 C4 120.4(3) . . ?
N1 C4 C3 120.5(3) . . ?
N1 C4 C5 122.2(3) . . ?
C3 C4 C5 117.3(3) . . ?
N2 C5 C6 121.3(3) . . ?
N2 C5 C4 121.0(3) . . ?
C6 C5 C4 117.7(2) . . ?
F2 C6 C1 118.4(2) . . ?
F2 C6 C5 115.8(2) . . ?
C1 C6 C5 125.8(2) . . ?
N2 C7 C8 122.5(3) . . ?
N2 C7 C12 120.1(3) . . ?
C8 C7 C12 117.3(3) . . ?
N1 C8 C7 121.5(3) . . ?
N1 C8 C9 119.0(3) . . ?
C7 C8 C9 119.5(3) . . ?
F8 C9 C10 120.9(3) . . ?
F8 C9 C8 119.4(4) . . ?
C10 C9 C8 119.7(4) . . ?
F6 C10 C9 120.8(4) . . ?
F6 C10 C11 118.0(4) . . ?
C9 C10 C11 121.2(3) . . ?
F5 C11 C12 120.5(4) . . ?
F5 C11 C10 119.1(3) . . ?
C12 C11 C10 120.4(3) . . ?
F7 C12 C11 120.2(3) . . ?
F7 C12 C7 118.1(3) . . ?
C11 C12 C7 121.7(4) . . ?
C14 C13 C18 110.6(2) . . ?
C14 C13 P1 109.36(19) . . ?
C18 C13 P1 115.24(17) . . ?
C14 C13 H13 107.1 . . ?
C18 C13 H13 107.1 . . ?
P1 C13 H13 107.1 . . ?
C13 C14 C15 110.8(3) . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C14 111.1(2) . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C17 C16 C15 111.1(3) . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 C18 111.3(3) . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 C13 109.8(2) . . ?
C17 C18 H18A 109.7 . . ?
C13 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
C13 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C20 C19 C24 109.9(2) . . ?
C20 C19 P1 111.85(16) . . ?
C24 C19 P1 117.00(17) . . ?
C20 C19 H19 105.7 . . ?
C24 C19 H19 105.7 . . ?
P1 C19 H19 105.7 . . ?
C21 C20 C19 111.5(2) . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C20 111.0(2) . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 C21 110.8(2) . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C22 C23 C24 112.1(2) . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 C19 110.1(2) . . ?
C23 C24 H24A 109.6 . . ?
C19 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
C19 C24 H24B 109.6 . . ?
H24A C24 H24B 108.2 . . ?
C30 C25 C26 111.8(2) . . ?
C30 C25 P1 117.10(18) . . ?
C26 C25 P1 111.72(17) . . ?
C30 C25 H25 105.0 . . ?
C26 C25 H25 105.0 . . ?
P1 C25 H25 105.0 . . ?
C27 C26 C25 110.4(2) . . ?
C27 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C28 C27 C26 111.1(2) . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 C29 110.8(3) . . ?
C27 C28 H28A 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C28 C29 C30 111.3(2) . . ?
C28 C29 H29A 109.4 . . ?
C30 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C25 C30 C29 110.3(2) . . ?
C25 C30 H30A 109.6 . . ?
C29 C30 H30A 109.6 . . ?
C25 C30 H30B 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 C36 110.9(3) . . ?
C32 C31 P2 114.66(19) . . ?
C36 C31 P2 109.90(19) . . ?
C32 C31 H31 107.0 . . ?
C36 C31 H31 107.0 . . ?
P2 C31 H31 107.0 . . ?
C31 C32 C33 110.4(2) . . ?
C31 C32 H32A 109.6 . . ?
C33 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C32 C33 C34 111.1(3) . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C35 C34 C33 110.9(3) . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C34 C35 C36 110.5(3) . . ?
C34 C35 H35A 109.6 . . ?
C36 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
C36 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C35 C36 C31 110.8(3) . . ?
C35 C36 H36A 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C42 C37 C38 108.6(2) . . ?
C42 C37 P2 118.4(2) . . ?
C38 C37 P2 112.55(19) . . ?
C42 C37 H37 105.4 . . ?
C38 C37 H37 105.4 . . ?
P2 C37 H37 105.4 . . ?
C37 C38 C39 110.9(2) . . ?
C37 C38 H38A 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 108.0 . . ?
C40 C39 C38 110.6(3) . . ?
C40 C39 H39A 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C39 C40 C41 110.9(3) . . ?
C39 C40 H40A 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
C40 C41 C42 111.6(3) . . ?
C40 C41 H41A 109.3 . . ?
C42 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
C42 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
C37 C42 C41 111.2(3) . . ?
C37 C42 H42A 109.4 . . ?
C41 C42 H42A 109.4 . . ?
C37 C42 H42B 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C44 C43 C48 109.0(4) . . ?
C48B C43 C44B 110.0(5) . . ?
C48B C43 P2 119.3(5) . . ?
C44 C43 P2 125.9(4) . . ?
C48 C43 P2 107.4(3) . . ?
C44B C43 P2 109.2(4) . . ?
C44 C43 H43A 104.2 . . ?
C48 C43 H43A 104.2 . . ?
P2 C43 H43A 104.2 . . ?
C48B C43 H43B 105.8 . . ?
C44B C43 H43B 105.8 . . ?
P2 C43 H43B 105.8 . . ?
C43 C44 C45 113.6(5) . . ?
C43 C44 H44A 108.9 . . ?
C45 C44 H44A 108.9 . . ?
C43 C44 H44B 108.9 . . ?
C45 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C46 C45 C44 112.0(5) . . ?
C46 C45 H45A 109.2 . . ?
C44 C45 H45A 109.2 . . ?
C46 C45 H45B 109.2 . . ?
C44 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C45 C46 C47 112.3(5) . . ?
C45 C46 H46A 109.2 . . ?
C47 C46 H46A 109.2 . . ?
C45 C46 H46B 109.2 . . ?
C47 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
C46 C47 C48 110.8(6) . . ?
C46 C47 H47A 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
C47 C48 C43 110.3(5) . . ?
C47 C48 H48A 109.6 . . ?
C43 C48 H48A 109.6 . . ?
C47 C48 H48B 109.6 . . ?
C43 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?
C45B C44B C43 106.6(7) . . ?
C45B C44B H44C 110.4 . . ?
C43 C44B H44C 110.4 . . ?
C45B C44B H44D 110.4 . . ?
C43 C44B H44D 110.4 . . ?
H44C C44B H44D 108.6 . . ?
C46B C45B C44B 110.7(8) . . ?
C46B C45B H45C 109.5 . . ?
C44B C45B H45C 109.5 . . ?
C46B C45B H45D 109.5 . . ?
C44B C45B H45D 109.5 . . ?
H45C C45B H45D 108.1 . . ?
C45B C46B C47B 112.0(7) . . ?
C45B C46B H46C 109.2 . . ?
C47B C46B H46C 109.2 . . ?
C45B C46B H46D 109.2 . . ?
C47B C46B H46D 109.2 . . ?
H46C C46B H46D 107.9 . . ?
C48B C47B C46B 111.2(7) . . ?
C48B C47B H47C 109.4 . . ?
C46B C47B H47C 109.4 . . ?
C48B C47B H47D 109.4 . . ?
C46B C47B H47D 109.4 . . ?
H47C C47B H47D 108.0 . . ?
C43 C48B C47B 111.3(8) . . ?
C43 C48B H48C 109.4 . . ?
C47B C48B H48C 109.4 . . ?
C43 C48B H48D 109.4 . . ?
C47B C48B H48D 109.4 . . ?
H48C C48B H48D 108.0 . . ?
C49 O1 C52 108.4(3) . . ?
O1 C49 C50 107.8(3) . . ?
O1 C49 H49A 110.2 . . ?
C50 C49 H49A 110.2 . . ?
O1 C49 H49B 110.2 . . ?
C50 C49 H49B 110.2 . . ?
H49A C49 H49B 108.5 . . ?
C49 C50 C51 108.4(4) . . ?
C49 C50 H50A 110.0 . . ?
C51 C50 H50A 110.0 . . ?
C49 C50 H50B 110.0 . . ?
C51 C50 H50B 110.0 . . ?
H50A C50 H50B 108.4 . . ?
C50 C51 C52 104.3(3) . . ?
C50 C51 H51A 110.9 . . ?
C52 C51 H51A 110.9 . . ?
C50 C51 H51B 110.9 . . ?
C52 C51 H51B 110.9 . . ?
H51A C51 H51B 108.9 . . ?
O1 C52 C51 107.8(3) . . ?
O1 C52 H52A 110.1 . . ?
C51 C52 H52A 110.1 . . ?
O1 C52 H52B 110.1 . . ?
C51 C52 H52B 110.1 . . ?
H52A C52 H52B 108.5 . . ?

_refine_diff_density_max         1.675
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.084

